Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512403
Preview
| Coordinates | 4512403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | anhydrous brucine |
|---|---|
| Chemical name | anhydrous brucine |
| Formula | C23 H26 N2 O4 |
| Calculated formula | C23 H26 N2 O4 |
| SMILES | O1[C@H]2CC(=O)N3c4cc(OC)c(OC)cc4[C@]45[C@@H]3[C@H]2[C@@H]2C(=CC1)CN(CC4)[C@H]5C2 |
| Title of publication | Discrete Cuboidal 15- and 16-Membered Water Clusters in Brucine 3.86-Hydrate, Water Release and Its Consequences |
| Authors of publication | Białońska, Agata; Ciunik, Zbigniew; Ilczyszyn, Maria M.; Siczek, Miłosz |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 6537 |
| a | 8.323 ± 0.002 Å |
| b | 12.764 ± 0.003 Å |
| c | 10.191 ± 0.002 Å |
| α | 90° |
| β | 115.88 ± 0.02° |
| γ | 90° |
| Cell volume | 974.1 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.3255 |
| Residual factor for significantly intense reflections | 0.048 |
| Weighted residual factors for significantly intense reflections | 0.0444 |
| Weighted residual factors for all reflections included in the refinement | 0.0707 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.673 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512403.cif |
| 179671 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/24. |
4512403.cif |
| 131345 | 2015-02-07 | cif/ Updating files of 4512402, 4512403 Original log message: Adding full bibliography for 4512402--4512403.cif. |
4512403.cif |
| 127620 | 2014-11-21 | cif/ Adding structures of 4512402, 4512403 via cif-deposit CGI script. |
4512403.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.